3 ms·
This paper is describing a way of analysing the output of molecular dynamics simulations of proteins, a series of 'snapshots' of the positions of the atoms in t
by jlmelville 15y ago
This paper is describing a way of analysing the output of molecular dynamics simulations of proteins, a series of 'snapshots' of the positions of the atoms in the protein over time.
Given the number of atoms in the molecule and the short time steps used, it's useful to be able to identify which parts of the protein (and when) in the simulation are doing something interesting and separate those from the random to-ing and fro-ing that you'd expect to occur as thousands of atoms move about. That's what this paper is describing.
It's not being applied to experimental data, and is one of many techniques used to analyse MD trajectories. I'm not an expert in these methods to assess how novel or useful this paper is compared to the others, but I would not expect that it's of interest to a layman.